(Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride

C24H23ClFN5O2 — CID 164718703

IUPAC(Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(/Cc1cc(C#N)nn1C)Nc1ccc(F)cc1[C@@H](C)OCc1ccc(O)cc1
InChIInChI=1S/C24H23ClFN5O2/c1-15(33-14-16-3-6-21(32)7-4-16)22-9-17(26)5-8-23(22)29-18(12-24(25)28)10-20-11-19(13-27)30-31(20)2/h3-9,11-12,15,28-29,32H,10,14H2,1-2H3/b18-12-,28-24-/t15-/m1/s1
InChIKeyZCKQBPNRDWPCJG-ZDVMGULGSA-N
MW467.93 g/mol
LogP5.17
Rot. Bonds9

About (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride

(Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride (PubChem CID 164718703) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride
PubChem CID164718703
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name(Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(/Cc1cc(C#N)nn1C)Nc1ccc(F)cc1[C@@H](C)OCc1ccc(O)cc1
InChIInChI=1S/C24H23ClFN5O2/c1-15(33-14-16-3-6-21(32)7-4-16)22-9-17(26)5-8-23(22)29-18(12-24(25)28)10-20-11-19(13-27)30-31(20)2/h3-9,11-12,15,28-29,32H,10,14H2,1-2H3/b18-12-,28-24-/t15-/m1/s1
InChIKeyZCKQBPNRDWPCJG-ZDVMGULGSA-N
XLogP5.17
TPSA106.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride?
The IUPAC name of (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride (CID 164718703) is (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride.
What is the SMILES notation for (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride?
The canonical SMILES for (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride is [H]/N=C(Cl)/C=C(/Cc1cc(C#N)nn1C)Nc1ccc(F)cc1[C@@H](C)OCc1ccc(O)cc1.
What is the InChIKey of (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride?
The InChIKey is ZCKQBPNRDWPCJG-ZDVMGULGSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-15(33-14-16-3-6-21(32)7-4-16)22-9-17(26)5-8-23(22)29-18(12-24(25)28)10-20-11-19(13-27)30-31(20)2/h3-9,11-12,15,28-29,32H,10,14H2,1-2H3/b18-12-,28-24-/t15-/m1/s1.
What are the key properties of (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride?
(Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride has a molecular weight of 467.93 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-cyano-1-methylpyrazol-5-yl)-3-[4-fluoro-2-[(1R)-1-[(4-hydroxyphenyl)methoxy]ethyl]anilino]but-2-enimidoyl chloride is sourced from PubChem (CID 164718703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).